N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 504519
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(Sc2c(NC(=O)c3cc(=O)[nH]c(c3)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H18N4O2S/c1-10-8-13(9-16(23)19-10)18(24)20-14-6-4-5-7-15(14)25-17-11(2)21-22-12(17)3/h4-9H,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: KRUMIZXHZYRRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.445743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9108891
• LogD (pH = 7.4): 1.9121046
• Log P: 1.9121553
• 摩尔折射率: 104.2536 cm^3
• 极化性: 37.38993 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4